[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone

C23H29NO3 — CID 70748633

IUPAC[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone
SMILESCOc1cccc(CCc2ccccc2C(=O)N2CC[C@](C)(O)[C@H](C)C2)c1
InChIInChI=1S/C23H29NO3/c1-17-16-24(14-13-23(17,2)26)22(25)21-10-5-4-8-19(21)12-11-18-7-6-9-20(15-18)27-3/h4-10,15,17,26H,11-14,16H2,1-3H3/t17-,23+/m1/s1
InChIKeyIOEMJHXJBUBVID-HXOBKFHXSA-N
MW367.49 g/mol
LogP3.71
Rot. Bonds5

About [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone

[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone (PubChem CID 70748633) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone
PubChem CID70748633
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone
SMILESCOc1cccc(CCc2ccccc2C(=O)N2CC[C@](C)(O)[C@H](C)C2)c1
InChIInChI=1S/C23H29NO3/c1-17-16-24(14-13-23(17,2)26)22(25)21-10-5-4-8-19(21)12-11-18-7-6-9-20(15-18)27-3/h4-10,15,17,26H,11-14,16H2,1-3H3/t17-,23+/m1/s1
InChIKeyIOEMJHXJBUBVID-HXOBKFHXSA-N
XLogP3.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone?
The IUPAC name of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone (CID 70748633) is [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone.
What is the SMILES notation for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone?
The canonical SMILES for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone is COc1cccc(CCc2ccccc2C(=O)N2CC[C@](C)(O)[C@H](C)C2)c1.
What is the InChIKey of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone?
The InChIKey is IOEMJHXJBUBVID-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H29NO3/c1-17-16-24(14-13-23(17,2)26)22(25)21-10-5-4-8-19(21)12-11-18-7-6-9-20(15-18)27-3/h4-10,15,17,26H,11-14,16H2,1-3H3/t17-,23+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone?
[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone has a molecular weight of 367.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-[2-(3-methoxyphenyl)ethyl]phenyl]methanone is sourced from PubChem (CID 70748633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).